CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195996 (2538753)

Formula C₂₂H₂₅NO₇

MW 415.44

InChIKey ZPNKLLQMJFDFBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.4571

PSA 127.53

MR 113.591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.91145

PM7_Total_Energy_ev -5293.23703

PM7_Electronic_Energy_ev -45533.77172

PM7_Dipole_Debye 0.73062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 404.53

PM7_COSMO_Volue_cubic_ang 492.18

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.609630580224985

OPENEYE_Name methyl (1~{S},3~{S})-2-butanoyl-1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC(N2C(=O)CCC)C(=O)OC)O)O)O)O

Canonical_SMILES CCCC(=O)N1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)OC

InChI 1/C22H25NO7/c1-3-4-21(28)23-15(7-12-5-6-17(24)18(25)8-12)14-11-20(27)19(26)10-13(14)9-16(23)22(29)30-2/h5-6,8,10-11,15-16,24-27H,3-4,7,9H2,1-2H3

InChI_3D 1S/C22H25NO7/c1-3-4-21(28)23-15(7-12-5-6-17(24)18(25)8-12)14-11-20(27)19(26)10-13(14)9-16(23)22(29)30-2/h5-6,8,10-11,15-16,24-27H,3-4,7,9H2,1-2H3/t15-,16-/m0/s1

AuxInfo 1/0/N:18,19,22,21,1,2,20,5,15,3,4,8,6,7,16,17,9,12,10,11,14,13,23,26,29,27,28,25,24,30/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s13s15;;;s8s16;s14;s18s21;s14s16s17;d13;d14;s9;s10;s11;s12;s13s19;s1;s2;s3;s4;s5;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.4662,.1613,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.0103,2.8576,0;4.7581,-1.546,0;1.9711,2.2797,0;5.0103,2.8683,0;6.0103,2.863,0;3.4848,1.0014,0;4.8131,1.0992,0;5.8683,1.3637,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.105,-.6081,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;7.0076,2.3576,0;7.013,3.3576,0;7.5103,2.855,0;4.2892,-1.3726,0;5.2271,-1.7194,0;4.5847,-2.015,0;2.3546,2.6004,0;1.5875,1.9589,0;5.013,3.3683,0;4.5103,2.871,0;6.013,3.3629,0;6.0076,2.363,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5195996

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195996.sdf

Formula	C₂₂H₂₅NO₇
MW	415.44
InChIKey	ZPNKLLQMJFDFBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.4571
PSA	127.53
MR	113.591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.91145
PM7_Total_Energy_ev	-5293.23703
PM7_Electronic_Energy_ev	-45533.77172
PM7_Dipole_Debye	0.73062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	404.53
PM7_COSMO_Volue_cubic_ang	492.18
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.609630580224985
OPENEYE_Name	methyl (1~{S},3~{S})-2-butanoyl-1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC(N2C(=O)CCC)C(=O)OC)O)O)O)O
Canonical_SMILES	CCCC(=O)N1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)OC
InChI	1/C22H25NO7/c1-3-4-21(28)23-15(7-12-5-6-17(24)18(25)8-12)14-11-20(27)19(26)10-13(14)9-16(23)22(29)30-2/h5-6,8,10-11,15-16,24-27H,3-4,7,9H2,1-2H3
InChI_3D	1S/C22H25NO7/c1-3-4-21(28)23-15(7-12-5-6-17(24)18(25)8-12)14-11-20(27)19(26)10-13(14)9-16(23)22(29)30-2/h5-6,8,10-11,15-16,24-27H,3-4,7,9H2,1-2H3/t15-,16-/m0/s1
AuxInfo	1/0/N:18,19,22,21,1,2,20,5,15,3,4,8,6,7,16,17,9,12,10,11,14,13,23,26,29,27,28,25,24,30/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s13s15;;;s8s16;s14;s18s21;s14s16s17;d13;d14;s9;s10;s11;s12;s13s19;s1;s2;s3;s4;s5;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.4662,.1613,0;5.005,1.8683,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.0103,2.8576,0;4.7581,-1.546,0;1.9711,2.2797,0;5.0103,2.8683,0;6.0103,2.863,0;3.4848,1.0014,0;4.8131,1.0992,0;5.8683,1.3637,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.105,-.6081,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;7.0076,2.3576,0;7.013,3.3576,0;7.5103,2.855,0;4.2892,-1.3726,0;5.2271,-1.7194,0;4.5847,-2.015,0;2.3546,2.6004,0;1.5875,1.9589,0;5.013,3.3683,0;4.5103,2.871,0;6.013,3.3629,0;6.0076,2.363,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5195996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195996.sdf